MMsINC Database Search


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MMsINC code: MMs03891619

Type: Neutral
Formula: C₂₀H₂₆N₂O₄

SMILES:

Oc1cc(ccc1)-c1c(C(=O)N)c(n(CCCC)c1CCC(OC)=O)C

InChI:

InChI=1/C20H26N2O4/c1-4-5-11-22-13(2)18(20(21)25)19(14-7-6-8-15(23)12-14)16(22)9-10-17(24)26-3/h6-8,12,23H,4-5,9-11H2,1-3H3,(H2,21,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.4027 kcal/mol

Physical Properties
Molecular Weight: 358.438 g/mol	logS: -3.87429	SlogP: 3.44009	Reactive groups: 1

Topological Properties
Globularity: 0.153587	Sterimol/B1: 2.86025	Sterimol/B2: 5.07748	Sterimol/B3: 5.65436
Sterimol/B4: 7.90139	Sterimol/L: 15.2478

Surface and Volume Properties
Accessible surface: 644.031	Positive charged surface: 441.237	Negative charged surface: 202.794	Volume: 358.125
Hydrophobic surface: 435.412	Hydrophilic surface: 208.619

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.